This is an official place to find the novel computational scheme of ”effective screening medium” (ESM) method developed originally by M. Otani and O. Sugino


Related publications



  • Reversing Interfacial Catalysis of Ambipolar WSe2 Single Crystal, Z. Wang, H.-H. Wu, Q. Li, F. Besenbacher, Y. Li, X. C. Zeng, and M. Dong, Adv. Sci., 1901382-1-9 (2019).
  • Oxidation Induced Polymerization of InP Surface and Implications for Optoelectronic Applications, X. Zhang, T. Ogitsu, B. C. Wood, T. A. Pham, and S. Ptasinska , J. Phys. Chem. C 123, 30893-30902 (2019).
  • Energetics and electronic structures of single walled carbon nanotubes encapsulated in boron nitride nanotubes, K. Hisama, S. Chiashi, S. Maruyama, and S. Okada, Appl. Phys. Express 13, 015004-1-4 (2019).
  • Interface Properties of the Partially Oxidized Pt(111) Surface Using Hybrid DFT–Solvation Models, V. M. Fernandez-Alvarez and M. H. Eikerling, ACS Appl. Mater. Interfaces 11, 43774-43780 (2019). [RISM]
  • Specific ion effects at graphitic interfaces, C. Zhan, M. R. Cerón, S. A. Hawks, M. Otani, B. C. Wood, T. A. Pham, M. Stadermann, and P. G. Campbell , Nature Commun. 10, 4858-1-8 (2019). [RISM]
  • Effect of edge‐functionalization on bottom‐up synthesis of nanographenes, M. Ohtomo, H. Hayashi, K. Hayashi, H. Jippo. J. Zhu, R. Hayashi, J. Yamaguchi, M Ohfuchi, H. Yamada, and S. Sato, ChemPhysChem 20, 1-8 (2019).
  • Vacuum-Level Shift at Al/LiF/Alq3 Interfaces: A First-Principles Study, M. Kondo and T. Matsushita, ACS Omega 4, 13426-13434 (2019).
  • Energetics and electronic structures of borders between MoS2 and WS2, H. Sawahata, S. Okada and M. Maruyama , Jpn. J. Appl. Phys. 58, 095002-1-4 (2019).
  • First-principle investigation of the charge injection barriers of polyethylene and polytetrafluoroethylene oligomers, X. Chen, A. Zhao, J. Li, J. Deng, G. Zhang, and X. Zhao, J. Appl. Phys. 126, 035101-1-8 (2019).
  • Dense Charge Accumulation in MXene with a Hydrate-Melt Electrolyte, K. Kim, Y. Ando, A. Sugahara, S. Ko, Y. Yamada, M. Otani, M. Okubo, and A. Yamada, Chemistry of Materials 31, 5190-5196 (2019). [RISM]
  • Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics, A, Bouzid, P. Gono, A. Pasquarello, J. Catalysis 375, 135-139 (2019). [Constant-mu]
  • Asymmetric carrier accumulation in van der Waals heterostructures of MoS2/WS2 under an external electric field, M. Maruyama and S. Okada, Appl. Phys. Express 12, 075008-1-5 (2019).
  • Energetics and electronic structures of MoS2 nanoribbons, H. Sawahata, S. Okada, and M. Maruyama Jpn. J. Appl. Phys. 58, 075002-1-5 (2019).
  • Electronic structure of thin films of hydrocarbon molecules under an external electric field, M. Matsubara and S. Okada Jpn. J. Appl. Phys. 58, 075001-1-6 (2019).
  • Catalyst‐Selective Growth of Single‐Orientation Hexagonal Boron Nitride toward High‐Performance Atomically Thin Electric Barriers, S. Wang, A. E. Dearle, M. Maruyama, Y. Ogawa, S. Okada, H. Hibino, and Y. Taniyasu, Adv. Mater. 31, 1900880-1-8 (2019).
  • Charge-mediated cation deposition on metallic surfaces, R. C. Longo, L. E. Camacho-Forero, and P. B. Balbuena, J. Mater. Chem. A 7, 8527 (2019).
  • First-principles modeling of GaN(0001)/water interface: Effect of surface charging, M. Sato , Y. Imazeki, K. Fujii , Y. Nakano, and M. Sugiyama, J. Chem. Phys. 150, 154703-1-7 (2019). [RISM]
  • Negative dielectric constant of water confined in nanosheets, A. Sugahara, Y. Ando, S. Kajiyama, K. Yazawa, K. Gotoh, M. Otani, M. Okubo and A. Yamada, Nature Commun. 10, 850-1-7 (2019). [RISM]
  • Energetics and formation mechanism of borders between hexagonal boron nitride and graphene, H. Sawahata, A. Yamanaka, M. Maruyama, and S. Okada, Appl. Phys. Express 11, 065201 (2019).
  • Surface Diffusion of Fe and Cu on Fe (001) Under Electric Field Using First-Principles Calculations, T. Ohnuma, Microsc. Microanal. 25, 547-553 (2019).
  • Formation of environmentally stable hole-doped graphene films with instantaneous and high-density carrier doping via a boron-based oxidant, K. Kanahashi, N. Tanaka, Y. Shoji, M. Maruyama, I. Jeon, K. Kawahara, M. Ishihara, M. Hasegawa, H. Ohta, H. Ago, Y. Matsuo, S. Okada, T. Fukushima, and T. Takenobu, NPJ 2D Mater Appl. 3, 7-1-7 (2019).
  • AB Initio Calculations of CUN@Graphene (0001) Nanostructures for Electrocatalytic Applications, S. Piskunov, Y. F. Zhukovskii, M. N. Sokolov, and J. Kleperis, Latv. J. Phys. Tech. Sci. 55, 30-34 (2019).
  • Confinement Effect of Sub-nanometer Difference on Melting Point of Ice-Nanotubes Measured by Photoluminescence Spectroscopy, S. Chiashi, Y. Saito, T. Kato, S. Konabe, S. Okada, T. Yamamoto, and Y. Homma, ACS Nano 13, 1177-1182 (2019).
  • Site-dependence of relationships between photoluminescence and applied electric field in monolayer and bilayer molybdenum disulfide, J. Nozaki, H. Nishidome, M. Maruyama, S. Okada, S. Kusaba, K. Tanaka, K. Ueno, Y. Yomogida, and K. Yanagi, Jpn. J. Appl. Phys. 58, 015001-1-6 (2019).
  • Spin dependent resonant electron tunneling through planar graphene barriers, S. Liu, Y.-P. Wang, J. N. Fry, and H.-P. Cheng, Carbon 144, 362-369 (2019).


  • Fermi level smearing effect in the perpendicular interface Fe/MgO magnetic anisotropy, N. Ikhsan, I. Pardede, T. Kanagawa, D. Yoshikawa, and T. Oda Sci. Rep. Kanazawa Univ. 62, 37-49 (2018).
  • Phosphorus Adsorption on Fe(110): An ab Initio Comparative Study of Iron Passivation by Different Adsorbates, G. Fatti, P. Restuccia, C. Calandra, and M. C. Righi, J. Phys. Chem. C 122, 28105-28112 (2018).
  • Energetics and Electronic Structure of Triangular Hexagonal Boron Nitride Nanoflakes, M. Maruyama and S. Okada, Sci. Rep. 8, 16657-1-10 (2018).
  • Origins and Implications of Interfacial Capacitance Enhancements in C60-Modified Graphene Supercapacitors, C. Zhan, T. A. Pham, M. R. Ceron, P. G. Campbell, V. Vedharathinam, M. Otani, De-en Jiang, J. Biener, B. C. Wood, and M. M Biener, ACS Appl. Mater. Interfaces 10, 36860-36865 (2018). [RISM]
  • Surface-Mediated Aligned Growth of Monolayer MoS2 and In-Plane Heterostructures with Graphene on Sapphire, K. Suenaga, H. G. Ji, Y.-C. Lin, T. Vincent, M. Maruyama, A. S. Aji, Y. Shiratsuchi, D. Ding, K. Kawahara, S. Okada, V. Panchal, O. Kazakova, H. Hibino, K. Suenaga, and H. Ago, ACS Nano 12, 10032-10044 (2018).
  • Electrode potential from density functional theory calculations combined with implicit solvation theory, J. Haruyama, T. Ikeshoji, and M. Otani, Phys. Rev. Mater. 2, 095801-1-11 (2018). [RISM]
  • Interpolymer Self-Assembly of Bottom-up Graphene Nanoribbons Fabricated from Fluorinated Precursors, M. Ohtomo, H. Jippo, H. Hayashi, J. Yamaguchi, M. Ohfuchi, H. Yamada, and S. Sato ACS Appl. Mater. Interfaces 10, 31623-31630 (2018).
  • A Comprehensive Study of Sign Change in Electric Field Control Perpendicular Magnetic Anisotropy Energy at Fe/MgO Interface: First Principles Calculation, I Pardede, T. Kanagawa, N. Ikhsan, I. Murata, D. Yoshikawa, M. Obata, and T. Oda, IEEE Trans. Magne. PP, 1-4 (2018).
  • Stable Red Emission from Nanosheets of Molecularly Doped Hexagonal Boron Nitride, V. Kumar, N. Joshi, B. Dhara, P. K. Jha, S. Rana, P. Ghosh, and N. Ballav, J. Phys. Chem. C 122, 21076-21082 (2018).
  • First-principles Study of Rashba Spin Splitting at Strained SrTiO3(001) Surfaces, N. Yamaguchi and F. Ishii, e-J. Surf. Sci. Nanotech. 16, 360-363 (2018).
  • Energetics and formation mechanism of borders between hexagonal boron nitride and graphene, H. Sawahata, A. Yamanaka, M. Maruyama, and S. Okada, Appl. Phys. Express 11, 065201-1-4 (2018).
  • Impact of the molecular quadrupole moment on ionization energy and electron affinity of organic thin films: Experimental determination of electrostatic potential and electronic polarization energies, K. Yamada, S. Yanagisawa, T. Koganezawa, K. Mase, N. Sato, and H. Yoshida, Phys. Rev. B 97, 245206-1-8 (2018).
  • Field-induced structural control of COx molecules adsorbed on graphene, M. Matsubara and S. Okada, J. Appl. Phys. 123, 174302-1-6 (2018).
  • Analysis of Lithium Insertion/Desorption Reaction at Interfaces between Graphite Electrodes and Electrolyte Solution Using Density Functional + Implicit Solvation Theory, J. Haruyama, T. Ikeshoji, and M. Otani, J. Phys. Chem. C. 122, 9804-9810 (2018). [RISM]
  • Atomic-scale study of formation of sodium–water complexes on Cu(110), A. Shiotari, H. Okuyama, S. Hatta, T. Aruga and I. Hamada, Phys. Chem. Chem. Phys. 20, 12210-12216 (2018).
  • Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential, A. Bouzid and A. Pasquarello, J. Phys. Chem. Lett. 9, 1880-1884 (2018). [constant-mu]
  • Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: Transition-state and free-energy profiles by large-scale first-principles molecular dynamics, T. Ohwaki, T. Ozaki, Y. Okuno, T. Ikeshoji, H. Imai, and M. Otani, Phys. Chem. Chem. Phys. 20, 11586-11591 (2018).
  • Ultrathin silicon oxynitride layer on GaN for dangling-bond-free GaN/insulator interface, K. Nishio, T. Yayama, T. Miyazaki, N. Taoka, and M. Shimizu, Sci. Rep. 8, 1391-1-10 (2018).
  • Tuning spin transport across two-dimensional organometallic junctions, S. Liu,Y.-P. Wang, X. Li, J. N. Fry, and H.-P. Cheng, Phys. Rev. B 97, 035409-1-8 (2018).
  • Geometric and electronic structures of a two-dimensional covalent network of sp2 and sp3 carbon atoms, M. Maruyama and S. Okada, Diamond and Related Materials 81, 103-107 (2018).




  • First-principles simulations of a graphene-based field-effect transistor, Y.-P. Wang and H.-P. Cheng, Phys. Rev. B 91, 245307-1-6 (2015).
  • Mg Desolvation and Intercalation Mechanism at the Mo 6 S 8 Chevrel Phase Surface, L. F. Wan, B. R. Perdue, C. A. Apblett, and D Prendergast, Chem. Mater. 27, 5932-5940 (2015).
  • Emergence of One-Dimensional Wires of Free Carriers in Transition- Metal-Dichalcogenide Nanostructures, M. Gibertini and N. Marzari, Nano Lett. 15, 6229-6238 (2015).
  • A Single-Atom-Thick TiO2 Nanomesh on an Insulating Oxide, T. Ohsawa,M. Saito, I. Hamada, R. Shimizu, K. Iwaya, S. Shiraki, Z. Wang, Y. Ikuhara, and T. Hitosugi, ACS Nano. 9, 8766-8772 (2015).
  • Geometric and Electronic Structures of Two-Dimensional Networks of Fused C36 Fullerenes, M. Maruyama, N. T. Cuong and S. Okada, J. Phys. Soc. Jpn. 84, 084706-1-6 (2015).
  • Influence of defects on carrier injection in carbon nanotubes with defects, U. Ishiyama, N. T. Cuong and S. Okada, Jpn. J. Appl. Phys. 54, 065101-1-5 (2015).
  • Direct observation and control of hydrogen-bond dynamics using low-temperature scanning tunneling microscopy, T. Kumagai, Prog. Surf. Sci. 90, 239-291 (2015).
  • Spin-state tuning of decamethyl C60 by an electric field: First-principles studies on electronic structure, K. Narita and S. Okada, Jpn. J. Appl. Phys. 54, 06FF09-1-4 (2015).
  • Threshold voltage variation for charge accumulation in carbon nanotube owing to monatomic defect arrangement, U. Ishiyama, N. T. Cuong, and S. Okada, Jpn. J. Appl. Phys. 54, 06FF04-1-4 (2015).
  • Capacitive charge storage at an electrified interface investigated via direct first-principles simulations, M. D. Raddin, T. Ogitsu, M. Otani, and B. C. Wood, Phys. Rev. B 91, 125415-1-7 (2015).
  • Potential-Induced Electronic Structure Changes in Supercapacitor Electrodes Observed by In Operando Soft X-Ray Spectroscopy, M. Bagge-Hansen, B. C. Wood, T. M. Willey, I. Tran, A. Wittstock, M. M. Biener, M. D. Merrill, M. A. Worsley, M. Otani, C-H. Chuang, D. Prendergast, J. Guo, T. F. Baumann, T. van Buuren, J. Biener, and J. R. I. Lee, Adv. Mater. 27, 1512-1518 (2015).
  • Room-temperature-concerted switch made of a binary atom cluster, E. Inami, I. Hamada, K. Ueda, M. Abe, S. Morita, and Y. Sugimoto, Nature Commun. 6, 6231-1-7 (2015).



  • Improved modeling of electrified interfaces using the effective screening medium method, I. Hamada, O. Sugino, N. Bonnet, and M. Otani, Phys. Rev. B 88 155427-1-4 (2013).
  • Biased interface between solid ion conductor LiBH4 and lithium metal: A first principles molecular dynamics study, T. Ikeshoji, Y. Ando, M. Otani, E. Tsuchida, S. Takaga, M. Matsuo, and S. Orimo, Appl. Phys. Lett. 103 133903-1-4 (2013).
  • Electronic Properties of Capped Carbon Nanotubes under an Electric Field: Inhomogeneous Electric-Field Screening Induced by Bond Alternation, A. Yamadaka and S. Okada, Jpn. J. Appl. Phys. 103 06GD04-1-4 (2013).
  • Massless Electrons on Hexagonal Dangling Bond Network on Hydrogen Deposited Diamond (111) and Si(111) Surfaces, J. Sone and S. Okada, J. Phys. Soc. Jpn 82 064706-1-6 (2013).
  • Anomalous Electric-Field Screening at the Edge Atomic Sites of Finite-Length Zigzag Carbon Nanotubes, A. Yamanaka and S. Okada, Appl. Phys. Express 6 045101-1-4 (2013).
  • Density Functional Theoretical Study of Graphene on Transition-Metal Surfaces: The Role of Metal d-Band in the Potential-Energy Surface, K. Toyoda, K. Nozawa, N. Matsukawa, and S. Yoshii, J. Phys. Chem. C 117, 8156-8160 (2013).
  • First-principles theoretical study of hydrolysis of stepped and kinked Ga-terminated GaN surfaces, M. Oue, K. Inagaki, K. Yamauchi, and Y. Morikawa Nanoscale Research Lett. 8, 232-1-12 (2013).
  • Highly Ordered Cobalt–Phthalocyanine Chains on Fractional Atomic Steps: One-Dimensionality and Electron Hybridization, Y. Tanaka, P. Mishra, R. Tateishi, N. T. Cuong, H. Orita, M. Otani, T. Nakayama, T. Uchihashi, and K. Sakamoto, ACS nano 7, 1317-1323 (2013).
  • Mechanism of hole doping into hydrogen terminated diamond by the adsorption of inorganic molecule, Y. Takagi, K. Shiraishi, M. Kasu, and H. Sato, Surf. Sci. 609, 203-206 (2013).
  • Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance, Y. ando, Y. Gohda, and S. Tsuneyuki, Chem. Phys. Lett. 556, 9-12 (2013).
  • Charge Manipulation in Molecules Encapsulated Inside Single-Wall Carbon Nanotubes, K. Yanagi, R. Moriya, N. T. Cuong, M. Otani, and S. Okada, Phys. Rev. Lett. 110, 086801-1-5 (2013).
  • Inhibition of water dissociation on a pitted Pt(111) surface: First principles study, Y. Qian, I. Hamada, M. Otani, and T. Ikeshoji, Catalysis Today. 202, 163-167 (2013).
  • Gate-Tunable Large Negative Tunnel Magnetoresistance in Ni–C60–Ni Single Molecule Transistors, K. Yoshida, I. Hamada, S. Sakata, A. Umeno, M. Tsukada, and K. Hirakawa, Nano Lett. 13, 481-485 (2013).
  • Absence of edge states near the 120 corners of zigzag graphene nanoribbons, N. T. Cuong, M. Otani, and S. Okada, Phys. Rev. B. 87, 045424-1-5 (2013).







  • First-Principles Molecular Dynamics Simulation of Biased Electrode/Solution Interface,O. Sugino, I. Hamada, M. Otani, Y. Okamoto, and T. Ikeshoji, Surf. Sci. 601, 5237-5240 (2007).


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